Summary

IMPPAT Phytochemical identifier: IMPHY017279

Phytochemical name: 6-Pentyl-2H-pyran-2-one

Synonymous chemical names:
2h-pyran-2-one,6-pentyl-, 6-pentyl-α-pyrone

External chemical identifiers:
CID:33960, ChEMBL:CHEMBL503899, ChEBI:66729, ZINC:ZINC000001663619, FDASRS:8JTW8HL4PJ, SureChEMBL:SCHEMBL968257, MolPort-001-766-489

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Chemical structure information

SMILES:
CCCCCc1cccc(=O)o1

InChI:
InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3

InChIKey:
MAUFTTLGOUBZNA-UHFFFAOYSA-N

DeepSMILES:
CCCCCccccc=O)o6

Functional groups:
c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccco1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 2-pyrone derivatives, Furans

NP-Likeness score: 0.588

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Chemical structure download